2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile

C20H19N3O — CID 67937071

IUPAC2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile
SMILESCOc1ccc2[nH]cc(C(C)C(C#N)=CNc3ccccc3)c2c1
InChIInChI=1S/C20H19N3O/c1-14(15(11-21)12-22-16-6-4-3-5-7-16)19-13-23-20-9-8-17(24-2)10-18(19)20/h3-10,12-14,22-23H,1-2H3
InChIKeyOOTTUXASZGJZRS-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.80
Rot. Bonds5

About 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile

2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile (PubChem CID 67937071) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile.

Molecular Properties

Compound Name2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile
PubChem CID67937071
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile
SMILESCOc1ccc2[nH]cc(C(C)C(C#N)=CNc3ccccc3)c2c1
InChIInChI=1S/C20H19N3O/c1-14(15(11-21)12-22-16-6-4-3-5-7-16)19-13-23-20-9-8-17(24-2)10-18(19)20/h3-10,12-14,22-23H,1-2H3
InChIKeyOOTTUXASZGJZRS-UHFFFAOYSA-N
XLogP4.80
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile
CID 67936947
2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile
CID 84817572
2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide
CID 53260678
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
3-(5-methoxy-1H-indol-3-yl)-3-phenylpropan-1-ol
CID 177308406
2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
CID 23861723
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
N-[(5-methoxy-1H-indol-3-yl)-phenylmethyl]-N-methylaniline
CID 57379324
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413
N-[(R)-(5-methoxy-1H-indol-3-yl)-phenylmethyl]benzenesulfonamide
CID 141133880
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanol
CID 166485207

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile?
The IUPAC name of 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile (CID 67937071) is 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile.
What is the SMILES notation for 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile?
The canonical SMILES for 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile is COc1ccc2[nH]cc(C(C)C(C#N)=CNc3ccccc3)c2c1.
What is the InChIKey of 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile?
The InChIKey is OOTTUXASZGJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-14(15(11-21)12-22-16-6-4-3-5-7-16)19-13-23-20-9-8-17(24-2)10-18(19)20/h3-10,12-14,22-23H,1-2H3.
What are the key properties of 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile?
2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile has a molecular weight of 317.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile is sourced from PubChem (CID 67937071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).